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BDBM415708

E3L017544
Internal ID: BDB017544
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB017544/BDB017544.sdf
Basic Properties
Compound ID
E3L017544
Internal ID
BDB017544
Molecular formula
C30H29NO7S
Molecular weight
547.629000
Exact mass
547.166473
XLogP
5.6398
TPSA
121.2100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 830.00000000 nM
1 activity record(s) imported
InChIKey
DPCJVXCKIOCDNF-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(CC(=O)O)c3ccccc3)c3ccccc23)c(C)c1
Aliases
BDBM415708 (preferred) 3-[4-[Carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-3-phenylpropanoic acid (source_name) BDBM415708 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM415708 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415708 Open - 10.7270/Q25D8V7T
PubChem CID154584186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(CC(=O)O)c3ccccc3)c3ccccc23)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017544/BDB017544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017544/BDB017544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017544/BDB017544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017544/BDB017544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017544/BDB017544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM415708 IC50 830 nM Moderate DOI: 10.7270/Q25D8V7T 1